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MMsINC code: MMs01372343

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC(=O)NCCCOCC)c1cc2[nH]c3c(c2cc1)cccc3

InChI:

InChI=1/C19H22N2O3/c1-2-23-11-5-10-20-19(22)13-24-14-8-9-16-15-6-3-4-7-17(15)21-18(16)12-14/h3-4,6-9,12,21H,2,5,10-11,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7725 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.41603	SlogP: 3.2427	Reactive groups: 0

Topological Properties
Globularity: 0.00533291	Sterimol/B1: 2.37524	Sterimol/B2: 2.37729	Sterimol/B3: 3.08185
Sterimol/B4: 5.11109	Sterimol/L: 23.8273

Surface and Volume Properties
Accessible surface: 648.169	Positive charged surface: 426.965	Negative charged surface: 210.03	Volume: 326.875
Hydrophobic surface: 534.693	Hydrophilic surface: 113.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.